REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bc4_1_A DATA FIRST_RESID 2 DATA SEQUENCE NWATFQQKHI INTPIINcNT IMDNNIYIVG GQcKRVNTFI ISSATTVKAI DATA SEQUENCE cTGVINMNVL STTRFQLNTc TRTSITPRPc PYSSRTETNY IcVKcENQYP DATA SEQUENCE VHFAGIGRcP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 4.843 4.740 0.172 0.000 0.220 2 N C 0.000 175.621 175.510 0.185 0.000 1.280 2 N CA 0.000 53.147 53.050 0.162 0.000 0.885 2 N CB 0.000 38.556 38.487 0.115 0.000 1.341 3 W N 0.139 121.352 121.300 -0.145 0.000 2.418 3 W HA -0.230 3.856 4.660 -0.957 0.000 0.292 3 W C 0.982 177.425 176.519 -0.128 0.000 1.213 3 W CA 3.157 60.203 57.345 -0.498 0.000 1.283 3 W CB 0.407 29.497 29.460 -0.618 0.000 1.119 3 W HN 0.542 8.824 8.180 0.171 0.000 0.542 4 A N -2.530 120.433 122.820 0.239 0.000 1.841 4 A HA -0.289 4.127 4.320 0.160 0.000 0.214 4 A C 1.644 179.326 177.584 0.164 0.000 1.195 4 A CA 3.114 55.250 52.037 0.165 0.000 0.611 4 A CB -0.776 18.277 19.000 0.089 0.000 0.835 4 A HN -0.477 8.015 8.150 0.192 -0.227 0.443 5 T N 0.683 115.324 114.554 0.145 0.000 2.833 5 T HA -0.327 4.073 4.350 0.083 0.000 0.269 5 T C 1.768 176.557 174.700 0.149 0.000 1.054 5 T CA 4.210 66.379 62.100 0.114 0.000 1.135 5 T CB -0.239 68.680 68.868 0.085 0.000 0.869 5 T HN -0.553 7.920 8.240 0.137 -0.151 0.466 6 F N 1.860 121.846 119.950 0.061 0.000 2.325 6 F HA -0.200 4.371 4.527 0.073 0.000 0.299 6 F C 0.580 176.436 175.800 0.093 0.000 1.090 6 F CA 2.356 60.384 58.000 0.046 0.000 1.392 6 F CB 0.290 39.268 39.000 -0.036 0.000 1.053 6 F HN -0.436 8.035 8.300 0.318 0.020 0.521 7 Q N -1.588 118.358 119.800 0.243 0.000 2.197 7 Q HA -0.475 4.055 4.340 0.317 0.000 0.207 7 Q C 2.312 178.340 176.000 0.048 0.000 0.984 7 Q CA 3.531 59.460 55.803 0.209 0.000 0.869 7 Q CB -0.481 28.384 28.738 0.213 0.000 0.906 7 Q HN -0.367 7.925 8.270 0.311 0.165 0.426 8 Q N -3.186 116.638 119.800 0.040 0.000 2.163 8 Q HA -0.247 4.119 4.340 0.044 0.000 0.198 8 Q C 1.454 177.490 176.000 0.061 0.000 0.954 8 Q CA 2.118 57.961 55.803 0.066 0.000 0.851 8 Q CB 0.118 28.941 28.738 0.142 0.000 0.928 8 Q HN -0.609 7.577 8.270 0.068 0.125 0.459 9 K N -1.866 118.486 120.400 -0.079 0.000 2.032 9 K HA -0.344 4.046 4.320 0.117 0.000 0.218 9 K C 1.814 178.367 176.600 -0.078 0.000 1.054 9 K CA 2.572 58.784 56.287 -0.125 0.000 0.941 9 K CB -0.118 32.106 32.500 -0.459 0.000 0.720 9 K HN -0.694 7.396 8.250 -0.105 0.097 0.449 10 H N -6.183 112.530 119.070 -0.596 0.000 2.516 10 H HA 0.117 4.667 4.556 -0.011 0.000 0.284 10 H C 0.642 175.949 175.328 -0.035 0.000 0.999 10 H CA 1.099 57.008 56.048 -0.231 0.000 1.303 10 H CB 1.664 31.246 29.762 -0.301 0.000 1.452 10 H HN -0.529 7.326 8.280 -0.708 0.000 0.530 11 I N 0.495 121.106 120.570 0.068 0.000 2.373 11 I HA 0.215 4.613 4.170 0.111 -0.161 0.287 11 I C -0.371 175.755 176.117 0.015 0.000 1.124 11 I CA -2.732 58.617 61.300 0.081 0.000 1.273 11 I CB -2.531 35.532 38.000 0.105 0.000 1.578 11 I HN -0.493 7.708 8.210 -0.016 0.000 0.572 12 I N 5.599 126.154 120.570 -0.025 0.000 2.410 12 I HA -0.048 4.016 4.170 -0.177 0.000 0.288 12 I C -1.487 174.536 176.117 -0.156 0.000 1.106 12 I CA -1.252 59.928 61.300 -0.199 0.000 1.389 12 I CB -1.913 35.749 38.000 -0.562 0.000 1.561 12 I HN -0.508 7.725 8.210 0.039 0.000 0.605 13 N N 5.505 124.167 118.700 -0.064 0.000 2.605 13 N HA -0.004 4.734 4.740 -0.004 0.000 0.282 13 N C -0.776 174.699 175.510 -0.059 0.000 1.206 13 N CA -0.005 53.028 53.050 -0.028 0.000 1.074 13 N CB -0.245 38.247 38.487 0.008 0.000 1.434 13 N HN -0.279 8.006 8.380 -0.039 0.071 0.506 14 T N 2.511 117.012 114.554 -0.088 0.000 2.842 14 T HA 0.394 4.700 4.350 -0.074 0.000 0.308 14 T C -1.127 173.546 174.700 -0.046 0.000 1.041 14 T CA -3.494 58.553 62.100 -0.089 0.000 0.964 14 T CB 0.917 69.689 68.868 -0.160 0.000 0.972 14 T HN -0.358 7.798 8.240 -0.095 0.027 0.460 15 P HA 0.286 4.708 4.420 0.002 0.000 0.243 15 P C -1.768 175.526 177.300 -0.010 0.000 1.668 15 P CA -0.472 62.623 63.100 -0.008 0.000 0.898 15 P CB -1.439 30.259 31.700 -0.004 0.000 1.637 16 I N -0.613 119.946 120.570 -0.019 0.000 2.863 16 I HA 0.146 4.310 4.170 -0.010 0.000 0.311 16 I C -0.107 176.007 176.117 -0.005 0.000 1.026 16 I CA -1.162 60.128 61.300 -0.016 0.000 1.077 16 I CB 2.770 40.752 38.000 -0.030 0.000 1.262 16 I HN -0.731 7.350 8.210 -0.030 0.111 0.461 17 I N -2.852 117.718 120.570 0.000 0.000 3.862 17 I HA 0.245 4.429 4.170 0.024 0.000 0.328 17 I C -1.485 174.638 176.117 0.010 0.000 1.474 17 I CA -0.072 61.237 61.300 0.014 0.000 1.215 17 I CB -0.595 37.415 38.000 0.016 0.000 1.183 17 I HN -0.065 8.144 8.210 -0.003 0.000 0.413 18 N N 1.206 119.900 118.700 -0.010 0.000 2.682 18 N HA 0.240 4.972 4.740 -0.013 0.000 0.252 18 N C -0.270 175.206 175.510 -0.056 0.000 1.081 18 N CA -0.783 52.251 53.050 -0.026 0.000 0.844 18 N CB 0.477 38.943 38.487 -0.035 0.000 1.167 18 N HN -0.142 8.125 8.380 -0.018 0.102 0.523 19 c N 1.428 119.998 118.600 -0.050 0.000 2.481 19 c HA -0.119 4.428 4.570 -0.038 0.000 0.275 19 c C 0.860 174.841 174.090 -0.182 0.000 1.419 19 c CA 1.019 57.308 56.329 -0.067 0.000 1.773 19 c CB -1.671 40.822 42.510 -0.028 0.000 1.862 19 c HN 0.798 9.014 8.230 -0.023 0.000 0.530 20 N N -0.814 117.777 118.700 -0.182 0.000 2.197 20 N HA -0.264 4.350 4.740 -0.211 0.000 0.184 20 N C 0.411 175.851 175.510 -0.117 0.000 1.030 20 N CA 2.628 55.578 53.050 -0.167 0.000 0.851 20 N CB -1.364 37.055 38.487 -0.114 0.000 1.003 20 N HN 0.087 8.344 8.380 -0.135 0.043 0.430 21 T N -2.492 112.006 114.554 -0.094 0.000 2.803 21 T HA -0.210 4.378 4.350 -0.059 -0.274 0.269 21 T C 1.880 176.515 174.700 -0.108 0.000 1.052 21 T CA 2.584 64.637 62.100 -0.078 0.000 1.136 21 T CB -0.572 68.260 68.868 -0.060 0.000 0.864 21 T HN -0.071 8.118 8.240 -0.085 0.000 0.467 22 I N -2.135 118.338 120.570 -0.162 0.000 2.406 22 I HA -0.043 4.018 4.170 -0.182 0.000 0.249 22 I C 0.484 176.423 176.117 -0.297 0.000 1.122 22 I CA 1.990 63.148 61.300 -0.237 0.000 1.431 22 I CB 0.015 37.819 38.000 -0.328 0.000 1.087 22 I HN -0.752 7.344 8.210 -0.160 0.018 0.424 23 M N -4.768 114.642 119.600 -0.317 0.000 2.505 23 M HA 0.047 4.258 4.480 -0.449 0.000 0.230 23 M C -0.226 176.041 176.300 -0.055 0.000 1.153 23 M CA -0.271 54.830 55.300 -0.331 0.000 0.997 23 M CB 0.363 32.724 32.600 -0.398 0.000 1.606 23 M HN -0.860 7.189 8.290 -0.273 0.077 0.481 24 D N 2.141 122.511 120.400 -0.050 0.000 2.380 24 D HA -0.149 4.499 4.640 0.013 0.000 0.270 24 D C -0.737 175.595 176.300 0.054 0.000 1.363 24 D CA 1.358 55.361 54.000 0.004 0.000 1.057 24 D CB -0.881 39.909 40.800 -0.017 0.000 1.096 24 D HN -0.427 7.692 8.370 -0.095 0.194 0.524 25 N N 2.405 121.170 118.700 0.108 0.000 3.265 25 N HA -0.064 4.717 4.740 0.070 0.000 0.235 25 N C -0.945 174.627 175.510 0.104 0.000 1.343 25 N CA -0.195 52.923 53.050 0.113 0.000 0.904 25 N CB 2.060 40.648 38.487 0.169 0.000 1.492 25 N HN -0.576 7.876 8.380 0.120 0.000 0.504 26 N N 0.457 119.188 118.700 0.052 0.000 2.512 26 N HA -0.136 4.630 4.740 0.042 0.000 0.183 26 N C 0.306 175.809 175.510 -0.011 0.000 1.073 26 N CA 1.192 54.260 53.050 0.028 0.000 0.911 26 N CB -0.143 38.352 38.487 0.014 0.000 0.964 26 N HN 0.458 8.863 8.380 0.041 0.000 0.447 27 I N -2.924 117.608 120.570 -0.063 0.000 3.735 27 I HA -0.229 3.831 4.170 -0.184 0.000 0.310 27 I C -1.041 174.768 176.117 -0.514 0.000 1.270 27 I CA 0.355 61.497 61.300 -0.263 0.000 1.207 27 I CB -0.685 37.112 38.000 -0.337 0.000 1.013 27 I HN -0.969 7.391 8.210 -0.013 -0.158 0.452 28 Y N -1.406 118.923 120.300 0.048 0.000 2.501 28 Y HA 0.096 4.693 4.550 0.079 0.000 0.331 28 Y C -1.839 174.095 175.900 0.056 0.000 0.950 28 Y CA -1.371 56.769 58.100 0.066 0.000 1.120 28 Y CB 0.156 38.664 38.460 0.080 0.000 1.154 28 Y HN -0.851 7.387 8.280 0.078 0.088 0.630 29 I N -3.806 116.841 120.570 0.129 0.000 2.841 29 I HA 0.262 4.508 4.170 0.125 0.000 0.298 29 I C -2.409 173.750 176.117 0.070 0.000 1.304 29 I CA -0.898 60.465 61.300 0.103 0.000 1.019 29 I CB 3.080 41.127 38.000 0.080 0.000 1.282 29 I HN -0.381 7.868 8.210 0.064 0.000 0.432 30 V N 3.934 123.889 119.914 0.068 0.000 3.420 30 V HA 0.201 4.345 4.120 0.041 0.000 0.295 30 V C 0.639 176.756 176.094 0.038 0.000 1.201 30 V CA -1.888 60.441 62.300 0.048 0.000 0.995 30 V CB 2.934 34.786 31.823 0.049 0.000 1.244 30 V HN 0.204 8.441 8.190 0.078 0.000 0.466 31 G N 0.456 109.274 108.800 0.030 0.000 3.515 31 G HA2 0.094 4.069 3.960 0.025 0.000 0.288 31 G HA3 0.094 4.066 3.960 0.020 0.000 0.288 31 G C -1.455 173.459 174.900 0.023 0.000 1.012 31 G CA 0.229 45.344 45.100 0.024 0.000 1.689 31 G HN 0.396 8.703 8.290 0.028 0.000 0.572 32 G N 0.287 109.104 108.800 0.028 0.000 4.259 32 G HA2 -0.055 3.917 3.960 0.020 0.000 0.193 32 G HA3 -0.055 3.919 3.960 0.024 0.000 0.193 32 G C -1.039 173.879 174.900 0.030 0.000 1.373 32 G CA 0.475 45.590 45.100 0.025 0.000 1.011 32 G HN -0.330 7.938 8.290 0.033 0.042 0.408 33 Q N -1.625 118.199 119.800 0.040 0.000 1.847 33 Q HA 0.018 4.383 4.340 0.043 0.000 0.148 33 Q C -1.291 174.750 176.000 0.069 0.000 0.581 33 Q CA 0.521 56.353 55.803 0.048 0.000 0.877 33 Q CB 1.468 30.232 28.738 0.043 0.000 1.017 33 Q HN 0.363 8.660 8.270 0.044 0.000 0.255 34 c N -2.254 116.397 118.600 0.085 0.000 3.236 34 c HA 0.306 4.951 4.570 0.125 0.000 0.312 34 c C -1.484 172.685 174.090 0.132 0.000 1.374 34 c CA -2.495 53.913 56.329 0.132 0.000 1.455 34 c CB 2.758 45.387 42.510 0.199 0.000 1.834 34 c HN -0.174 8.098 8.230 0.070 0.000 0.460 35 K N 0.872 121.378 120.400 0.177 0.000 2.237 35 K HA 0.080 4.457 4.320 0.095 0.000 0.270 35 K C 0.474 177.144 176.600 0.118 0.000 1.015 35 K CA 0.145 56.516 56.287 0.140 0.000 0.949 35 K CB 0.692 33.286 32.500 0.158 0.000 0.976 35 K HN 0.306 8.683 8.250 0.211 0.000 0.472 36 R N -0.522 120.002 120.500 0.039 0.000 2.193 36 R HA -0.125 4.172 4.340 -0.072 0.000 0.213 36 R C -1.288 174.980 176.300 -0.053 0.000 1.055 36 R CA 2.016 58.096 56.100 -0.033 0.000 0.995 36 R CB 0.649 30.927 30.300 -0.037 0.000 0.893 36 R HN 0.232 8.524 8.270 0.036 0.000 0.459 37 V N -3.634 116.277 119.914 -0.006 0.000 2.614 37 V HA 0.142 4.232 4.120 -0.050 0.000 0.281 37 V C -1.223 174.832 176.094 -0.066 0.000 1.031 37 V CA -1.810 60.463 62.300 -0.045 0.000 0.899 37 V CB 1.053 32.824 31.823 -0.087 0.000 1.037 37 V HN -0.618 7.556 8.190 0.022 0.029 0.456 38 N N 10.178 128.827 118.700 -0.086 0.000 3.034 38 N HA 0.185 4.793 4.740 -0.221 0.000 0.265 38 N C -0.951 173.958 175.510 -1.002 0.000 1.166 38 N CA -1.888 50.916 53.050 -0.409 0.000 1.081 38 N CB -1.189 37.088 38.487 -0.349 0.000 1.378 38 N HN 0.242 8.667 8.380 0.075 0.000 0.520 39 T N 4.900 119.092 114.554 -0.603 0.000 2.752 39 T HA -0.069 3.954 4.350 -0.545 0.000 0.295 39 T C -0.794 173.618 174.700 -0.480 0.000 0.923 39 T CA 0.997 62.779 62.100 -0.531 0.000 1.112 39 T CB -0.170 68.519 68.868 -0.299 0.000 0.884 39 T HN -0.465 7.531 8.240 -0.344 0.038 0.525 40 F N 5.219 125.133 119.950 -0.059 0.000 2.497 40 F HA 0.199 4.700 4.527 -0.043 0.000 0.331 40 F C -0.828 174.957 175.800 -0.025 0.000 1.060 40 F CA -2.580 55.389 58.000 -0.052 0.000 0.989 40 F CB 2.560 41.514 39.000 -0.075 0.000 1.245 40 F HN -0.094 7.923 8.300 -0.472 0.000 0.486 41 I N -0.128 120.570 120.570 0.214 0.000 2.447 41 I HA 0.269 4.520 4.170 0.136 0.000 0.287 41 I C -1.661 174.554 176.117 0.163 0.000 1.023 41 I CA -1.662 59.737 61.300 0.165 0.000 1.083 41 I CB 1.713 39.821 38.000 0.180 0.000 1.245 41 I HN -0.096 8.254 8.210 0.233 0.000 0.434 42 I N 2.394 123.049 120.570 0.142 0.000 2.282 42 I HA 0.348 4.651 4.170 0.101 -0.073 0.290 42 I C -1.141 175.056 176.117 0.133 0.000 1.090 42 I CA -0.573 60.795 61.300 0.114 0.000 1.231 42 I CB -0.450 37.599 38.000 0.082 0.000 1.434 42 I HN -0.279 8.011 8.210 0.133 0.000 0.487 43 S N 5.896 121.688 115.700 0.153 0.000 2.622 43 S HA 0.031 4.577 4.470 0.127 0.000 0.275 43 S C -1.806 172.904 174.600 0.184 0.000 1.112 43 S CA -1.067 57.240 58.200 0.178 0.000 0.837 43 S CB 1.108 64.482 63.200 0.290 0.000 1.082 43 S HN -0.169 8.228 8.310 0.145 0.000 0.456 44 S N 2.790 118.590 115.700 0.167 0.000 2.525 44 S HA 0.080 4.624 4.470 0.125 0.000 0.285 44 S C 1.405 176.137 174.600 0.220 0.000 1.283 44 S CA 0.525 58.817 58.200 0.154 0.000 1.072 44 S CB 1.043 64.313 63.200 0.117 0.000 0.867 44 S HN 0.216 8.615 8.310 0.147 0.000 0.492 45 A N 4.685 127.641 122.820 0.227 0.000 2.032 45 A HA -0.288 4.243 4.320 0.351 0.000 0.221 45 A C 2.284 180.098 177.584 0.384 0.000 1.165 45 A CA 3.099 55.348 52.037 0.353 0.000 0.645 45 A CB -0.659 18.619 19.000 0.464 0.000 0.807 45 A HN 0.799 9.056 8.150 0.179 0.000 0.453 46 T N -2.952 111.747 114.554 0.242 0.000 2.942 46 T HA -0.164 4.338 4.350 0.253 0.000 0.265 46 T C 1.650 176.483 174.700 0.221 0.000 1.062 46 T CA 3.235 65.455 62.100 0.201 0.000 1.139 46 T CB -0.421 68.498 68.868 0.085 0.000 0.883 46 T HN -0.106 8.199 8.240 0.176 0.040 0.468 47 T N 2.429 117.132 114.554 0.249 0.000 2.821 47 T HA -0.272 4.237 4.350 0.265 0.000 0.267 47 T C 1.982 176.926 174.700 0.408 0.000 1.046 47 T CA 3.807 66.108 62.100 0.334 0.000 1.139 47 T CB -0.853 68.233 68.868 0.364 0.000 0.871 47 T HN -0.506 7.779 8.240 0.235 0.097 0.454 48 V N 1.851 121.958 119.914 0.321 0.000 2.515 48 V HA -0.335 3.635 4.120 -0.250 0.000 0.250 48 V C 1.489 177.612 176.094 0.049 0.000 1.058 48 V CA 3.105 65.438 62.300 0.056 0.000 1.064 48 V CB -1.306 30.578 31.823 0.103 0.000 0.675 48 V HN -0.574 7.812 8.190 0.340 0.007 0.461 49 K N -1.627 118.879 120.400 0.177 0.000 2.283 49 K HA -0.326 4.061 4.320 0.111 0.000 0.202 49 K C 1.031 177.707 176.600 0.127 0.000 1.048 49 K CA 2.678 59.078 56.287 0.188 0.000 0.948 49 K CB -0.342 32.381 32.500 0.371 0.000 0.742 49 K HN -0.467 7.801 8.250 0.254 0.134 0.458 50 A N -1.951 120.951 122.820 0.136 0.000 1.898 50 A HA -0.005 4.377 4.320 0.103 0.000 0.214 50 A C 2.102 179.740 177.584 0.090 0.000 1.183 50 A CA 2.127 54.236 52.037 0.120 0.000 0.622 50 A CB 0.377 19.468 19.000 0.152 0.000 0.824 50 A HN -0.656 7.435 8.150 0.172 0.162 0.444 51 I N -7.464 113.148 120.570 0.070 0.000 2.614 51 I HA -0.292 3.921 4.170 0.072 0.000 0.258 51 I C -0.215 175.892 176.117 -0.017 0.000 1.189 51 I CA 1.844 63.157 61.300 0.021 0.000 1.462 51 I CB -0.525 37.413 38.000 -0.104 0.000 1.092 51 I HN -0.802 7.454 8.210 0.077 0.000 0.442 52 c N 0.194 118.773 118.600 -0.036 0.000 2.492 52 c HA 0.200 4.738 4.570 -0.053 0.000 0.317 52 c C -0.690 173.381 174.090 -0.032 0.000 1.347 52 c CA -1.648 54.645 56.329 -0.060 0.000 1.759 52 c CB -1.423 41.005 42.510 -0.137 0.000 2.127 52 c HN -0.545 7.632 8.230 -0.024 0.039 0.579 53 T N 3.566 118.124 114.554 0.005 0.000 2.738 53 T HA 0.192 4.550 4.350 0.014 0.000 0.298 53 T C -0.454 174.254 174.700 0.012 0.000 0.962 53 T CA 0.886 62.998 62.100 0.018 0.000 0.972 53 T CB 0.046 68.939 68.868 0.042 0.000 0.928 53 T HN -0.671 7.491 8.240 0.017 0.088 0.474 54 G N 6.805 115.606 108.800 0.002 0.000 4.120 54 G HA2 0.100 4.066 3.960 0.009 0.000 0.195 54 G HA3 0.100 4.059 3.960 -0.003 0.000 0.195 54 G C -2.223 172.676 174.900 -0.002 0.000 1.420 54 G CA 0.664 45.765 45.100 0.002 0.000 0.981 54 G HN 0.217 8.506 8.290 -0.003 0.000 0.496 55 V N -0.576 119.331 119.914 -0.011 0.000 3.076 55 V HA 0.332 4.449 4.120 -0.005 0.000 0.311 55 V C -1.261 174.821 176.094 -0.021 0.000 1.461 55 V CA -1.912 60.381 62.300 -0.012 0.000 1.029 55 V CB 2.585 34.401 31.823 -0.013 0.000 1.061 55 V HN -0.652 7.526 8.190 -0.019 0.000 0.474 56 I N 0.167 120.725 120.570 -0.020 0.000 3.764 56 I HA -0.053 4.096 4.170 -0.034 0.000 0.312 56 I C -1.899 174.198 176.117 -0.034 0.000 1.340 56 I CA 0.561 61.844 61.300 -0.027 0.000 1.195 56 I CB -0.738 37.252 38.000 -0.017 0.000 1.068 56 I HN 0.147 8.348 8.210 -0.015 0.000 0.421 57 N N 0.487 119.164 118.700 -0.038 0.000 5.024 57 N HA 0.182 5.056 4.740 -0.045 -0.161 0.160 57 N C -2.202 173.274 175.510 -0.056 0.000 1.071 57 N CA 0.436 53.457 53.050 -0.048 0.000 1.071 57 N CB 1.112 39.571 38.487 -0.046 0.000 1.562 57 N HN -0.400 7.843 8.380 -0.037 0.116 0.985 58 M N 3.477 123.034 119.600 -0.071 0.000 3.604 58 M HA 0.210 4.657 4.480 -0.054 0.000 0.301 58 M C -2.713 173.545 176.300 -0.070 0.000 1.414 58 M CA -0.408 54.856 55.300 -0.060 0.000 0.860 58 M CB 4.931 37.507 32.600 -0.039 0.000 1.797 58 M HN 0.420 8.660 8.290 -0.083 0.000 0.489 59 N N 0.388 119.062 118.700 -0.043 0.000 2.533 59 N HA 0.217 4.938 4.740 -0.031 0.000 0.289 59 N C -1.484 174.026 175.510 -0.001 0.000 1.103 59 N CA -0.172 52.862 53.050 -0.026 0.000 0.877 59 N CB 2.423 40.895 38.487 -0.025 0.000 1.419 59 N HN 0.079 8.440 8.380 -0.031 0.000 0.517 60 V N 2.967 122.888 119.914 0.011 0.000 3.126 60 V HA 0.315 4.451 4.120 0.025 0.000 0.314 60 V C -2.064 174.061 176.094 0.052 0.000 1.138 60 V CA -2.117 60.197 62.300 0.024 0.000 1.034 60 V CB 3.799 35.626 31.823 0.007 0.000 1.075 60 V HN 0.215 8.412 8.190 0.011 0.000 0.442 61 L N -4.173 117.086 121.223 0.061 0.000 2.476 61 L HA 0.600 5.112 4.340 0.112 -0.104 0.269 61 L C -0.576 176.353 176.870 0.099 0.000 0.965 61 L CA -1.129 53.767 54.840 0.092 0.000 0.845 61 L CB 2.738 44.855 42.059 0.098 0.000 1.259 61 L HN -0.168 8.094 8.230 0.054 0.000 0.403 62 S N 3.264 119.013 115.700 0.082 0.000 2.643 62 S HA 0.008 4.571 4.470 0.154 0.000 0.329 62 S C 0.562 175.323 174.600 0.269 0.000 1.193 62 S CA 0.766 59.051 58.200 0.141 0.000 1.293 62 S CB 0.017 63.222 63.200 0.009 0.000 1.205 62 S HN 0.295 8.649 8.310 0.073 0.000 0.550 63 T N 2.998 117.696 114.554 0.240 0.000 2.894 63 T HA -0.108 4.363 4.350 0.202 0.000 0.258 63 T C 1.000 175.833 174.700 0.221 0.000 1.043 63 T CA 2.394 64.615 62.100 0.202 0.000 1.141 63 T CB -0.130 68.818 68.868 0.133 0.000 0.873 63 T HN 0.189 8.562 8.240 0.220 0.000 0.449 64 T N 2.324 117.021 114.554 0.239 0.000 2.453 64 T HA -0.254 4.169 4.350 0.122 0.000 0.243 64 T C -0.306 174.510 174.700 0.192 0.000 1.254 64 T CA 1.568 63.771 62.100 0.171 0.000 1.327 64 T CB 0.294 69.233 68.868 0.120 0.000 0.885 64 T HN -0.092 8.313 8.240 0.274 0.000 0.391 65 R N -1.301 119.308 120.500 0.180 0.000 3.599 65 R HA 0.032 4.671 4.340 0.281 -0.130 0.310 65 R C -1.780 174.546 176.300 0.043 0.000 1.004 65 R CA -0.308 55.896 56.100 0.173 0.000 1.105 65 R CB 0.452 30.811 30.300 0.099 0.000 1.350 65 R HN -0.473 7.867 8.270 0.118 0.000 0.412 66 F N 3.854 123.863 119.950 0.098 0.000 2.974 66 F HA 0.158 4.743 4.527 0.097 0.000 0.292 66 F C -0.895 174.951 175.800 0.076 0.000 1.209 66 F CA -0.474 57.586 58.000 0.100 0.000 1.366 66 F CB -0.452 38.632 39.000 0.140 0.000 1.033 66 F HN -0.125 8.404 8.300 0.545 0.098 0.516 67 Q N -1.929 117.943 119.800 0.121 0.000 3.019 67 Q HA -0.419 4.182 4.340 0.057 -0.227 0.077 67 Q C -0.217 175.837 176.000 0.092 0.000 1.589 67 Q CA 0.891 56.741 55.803 0.079 0.000 0.362 67 Q CB -1.006 27.763 28.738 0.050 0.000 0.627 67 Q HN -0.702 7.518 8.270 0.073 0.094 0.332 68 L N -2.979 118.272 121.223 0.047 0.000 2.344 68 L HA 0.362 4.750 4.340 0.079 0.000 0.272 68 L C -1.193 175.695 176.870 0.030 0.000 1.035 68 L CA -2.191 52.670 54.840 0.035 0.000 0.807 68 L CB 1.268 43.305 42.059 -0.036 0.000 1.237 68 L HN -0.279 7.960 8.230 0.016 0.000 0.442 69 N N 0.697 119.433 118.700 0.059 0.000 2.706 69 N HA 0.308 5.077 4.740 0.048 0.000 0.240 69 N C -1.158 174.373 175.510 0.035 0.000 1.039 69 N CA -0.687 52.409 53.050 0.077 0.000 0.888 69 N CB 1.918 40.490 38.487 0.143 0.000 1.128 69 N HN 0.135 8.466 8.380 0.084 0.100 0.512 70 T N 7.558 122.087 114.554 -0.042 0.000 2.767 70 T HA 0.316 4.498 4.350 -0.279 0.000 0.284 70 T C -1.125 173.519 174.700 -0.093 0.000 0.973 70 T CA -0.336 61.678 62.100 -0.145 0.000 0.996 70 T CB 0.614 69.399 68.868 -0.138 0.000 0.927 70 T HN -0.186 8.038 8.240 -0.028 0.000 0.456 71 c N 9.181 127.688 118.600 -0.156 0.000 2.225 71 c HA 0.288 5.086 4.570 0.097 -0.170 0.323 71 c C -1.104 173.073 174.090 0.146 0.000 1.164 71 c CA -0.933 55.437 56.329 0.069 0.000 1.565 71 c CB -0.795 41.794 42.510 0.131 0.000 2.124 71 c HN 0.365 8.351 8.230 -0.407 0.000 0.461 72 T N 6.357 120.926 114.554 0.024 0.000 2.795 72 T HA 0.193 4.483 4.350 -0.100 0.000 0.282 72 T C -0.727 173.739 174.700 -0.391 0.000 0.980 72 T CA -0.516 61.510 62.100 -0.125 0.000 1.012 72 T CB 1.232 70.031 68.868 -0.115 0.000 0.936 72 T HN 0.075 8.321 8.240 0.011 0.000 0.457 73 R N 9.006 129.125 120.500 -0.636 0.000 2.457 73 R HA -0.110 3.631 4.340 -1.399 -0.241 0.335 73 R C 0.067 176.129 176.300 -0.397 0.000 1.003 73 R CA 1.076 56.669 56.100 -0.846 0.000 1.003 73 R CB -0.201 29.745 30.300 -0.589 0.000 0.950 73 R HN 0.003 8.024 8.270 -0.416 0.000 0.428 74 T N 4.103 118.465 114.554 -0.321 0.000 3.507 74 T HA 0.091 4.351 4.350 -0.150 0.000 0.197 74 T C -0.815 173.808 174.700 -0.128 0.000 0.847 74 T CA -0.609 61.389 62.100 -0.170 0.000 1.531 74 T CB 0.845 69.641 68.868 -0.120 0.000 1.834 74 T HN 0.079 8.090 8.240 -0.383 0.000 0.433 75 S N -1.529 114.114 115.700 -0.094 0.000 2.663 75 S HA -0.011 4.421 4.470 -0.063 0.000 0.264 75 S C -1.943 172.635 174.600 -0.037 0.000 1.112 75 S CA 0.060 58.224 58.200 -0.061 0.000 0.823 75 S CB 0.678 63.849 63.200 -0.048 0.000 1.111 75 S HN -0.635 7.622 8.310 -0.088 0.000 0.476 76 I N 0.281 120.837 120.570 -0.023 0.000 8.975 76 I HA -0.345 3.820 4.170 -0.007 0.000 0.126 76 I C -1.881 174.235 176.117 -0.001 0.000 1.857 76 I CA 0.494 61.788 61.300 -0.010 0.000 2.051 76 I CB 0.167 38.161 38.000 -0.010 0.000 3.917 76 I HN 0.233 8.429 8.210 -0.023 0.000 0.173 77 T N 0.136 114.694 114.554 0.006 0.000 3.782 77 T HA -0.186 4.173 4.350 0.015 0.000 0.383 77 T C -2.331 172.385 174.700 0.025 0.000 0.762 77 T CA 0.380 62.490 62.100 0.016 0.000 2.005 77 T CB -1.196 67.684 68.868 0.019 0.000 1.765 77 T HN 0.096 8.338 8.240 0.004 0.000 0.774 78 P HA 0.017 4.554 4.420 0.038 -0.095 0.282 78 P C -1.055 176.270 177.300 0.041 0.000 1.262 78 P CA -0.353 62.766 63.100 0.031 0.000 0.773 78 P CB 0.674 32.385 31.700 0.019 0.000 0.879 79 R N 3.720 124.257 120.500 0.062 0.000 2.734 79 R HA 0.319 4.683 4.340 0.040 0.000 0.395 79 R C -1.186 175.151 176.300 0.060 0.000 1.096 79 R CA -0.618 55.514 56.100 0.054 0.000 1.071 79 R CB 0.041 30.372 30.300 0.053 0.000 1.348 79 R HN 0.272 8.652 8.270 0.085 -0.059 0.600 80 P HA 0.248 4.767 4.420 0.044 -0.073 0.245 80 P C -1.683 175.659 177.300 0.070 0.000 1.203 80 P CA -0.152 62.981 63.100 0.055 0.000 0.792 80 P CB 0.567 32.294 31.700 0.045 0.000 0.997 81 c N 0.837 119.511 118.600 0.124 0.000 2.264 81 c HA 0.193 4.797 4.570 0.056 0.000 0.324 81 c C -2.216 172.000 174.090 0.211 0.000 1.267 81 c CA -2.593 53.825 56.329 0.149 0.000 1.618 81 c CB -0.165 42.514 42.510 0.282 0.000 2.278 81 c HN -0.438 7.826 8.230 0.141 0.051 0.499 82 P HA 0.054 4.570 4.420 0.160 0.000 0.278 82 P C -2.196 175.074 177.300 -0.050 0.000 1.238 82 P CA -0.489 62.653 63.100 0.070 0.000 0.794 82 P CB 1.113 32.810 31.700 -0.005 0.000 0.955 83 Y N -0.530 119.767 120.300 -0.004 0.000 2.406 83 Y HA 0.374 5.102 4.550 -0.022 -0.191 0.340 83 Y C -0.016 175.878 175.900 -0.011 0.000 0.975 83 Y CA -1.249 56.844 58.100 -0.011 0.000 1.056 83 Y CB 3.698 42.157 38.460 -0.003 0.000 1.210 83 Y HN -0.159 8.278 8.280 0.262 0.000 0.448 84 S N 3.890 119.626 115.700 0.061 0.000 2.461 84 S HA 0.334 4.833 4.470 0.048 0.000 0.322 84 S C 0.077 174.707 174.600 0.051 0.000 1.063 84 S CA -0.983 57.240 58.200 0.038 0.000 1.120 84 S CB 0.701 63.895 63.200 -0.010 0.000 0.968 84 S HN 0.297 8.597 8.310 -0.017 0.000 0.467 85 S N 8.038 123.776 115.700 0.063 0.000 2.523 85 S HA 0.288 4.995 4.470 0.057 -0.203 0.275 85 S C -0.128 174.490 174.600 0.030 0.000 1.281 85 S CA 0.202 58.435 58.200 0.055 0.000 1.050 85 S CB 0.728 63.968 63.200 0.067 0.000 0.937 85 S HN 0.508 8.857 8.310 0.065 0.000 0.492 86 R N 6.802 127.313 120.500 0.018 0.000 2.522 86 R HA 0.232 4.580 4.340 0.014 0.000 0.283 86 R C -1.886 174.418 176.300 0.006 0.000 1.074 86 R CA 0.027 56.133 56.100 0.009 0.000 0.925 86 R CB 2.935 33.233 30.300 -0.002 0.000 1.205 86 R HN 0.054 8.333 8.270 0.015 0.000 0.436 87 T N 7.279 121.842 114.554 0.014 0.000 2.895 87 T HA 0.971 5.559 4.350 0.012 -0.231 0.283 87 T C -0.624 174.084 174.700 0.013 0.000 1.014 87 T CA -1.431 60.678 62.100 0.016 0.000 1.037 87 T CB 1.243 70.126 68.868 0.026 0.000 1.006 87 T HN 0.105 8.355 8.240 0.017 0.000 0.468 88 E N 2.739 122.945 120.200 0.010 0.000 2.331 88 E HA 0.197 4.565 4.350 0.031 0.000 0.263 88 E C -1.689 174.926 176.600 0.025 0.000 1.224 88 E CA -1.114 55.299 56.400 0.022 0.000 0.898 88 E CB 0.949 30.663 29.700 0.023 0.000 1.591 88 E HN 0.056 8.420 8.360 0.006 0.000 0.463 89 T N 1.379 115.971 114.554 0.063 0.000 2.934 89 T HA -0.222 4.182 4.350 0.090 0.000 0.306 89 T C -0.576 174.123 174.700 -0.001 0.000 1.042 89 T CA 0.972 63.133 62.100 0.102 0.000 1.145 89 T CB 0.087 69.092 68.868 0.228 0.000 0.982 89 T HN 0.059 8.350 8.240 0.085 0.000 0.544 90 N N 4.713 123.437 118.700 0.040 0.000 2.816 90 N HA 0.048 4.606 4.740 -0.305 0.000 0.236 90 N C -1.310 174.225 175.510 0.042 0.000 1.076 90 N CA -1.296 51.717 53.050 -0.062 0.000 0.902 90 N CB 0.341 38.881 38.487 0.088 0.000 1.149 90 N HN 0.222 8.673 8.380 0.119 0.000 0.506 91 Y N 1.877 122.242 120.300 0.108 0.000 2.594 91 Y HA 0.723 5.614 4.550 0.156 -0.247 0.342 91 Y C -1.481 174.458 175.900 0.064 0.000 1.010 91 Y CA -2.582 55.581 58.100 0.105 0.000 1.270 91 Y CB -0.877 37.626 38.460 0.072 0.000 1.125 91 Y HN -0.236 7.356 8.280 -1.145 0.000 0.513 92 I N 2.044 122.683 120.570 0.114 0.000 3.042 92 I HA 0.382 4.561 4.170 -0.023 -0.023 0.310 92 I C -2.615 173.583 176.117 0.136 0.000 1.117 92 I CA -3.051 58.266 61.300 0.028 0.000 1.003 92 I CB 4.531 42.475 38.000 -0.095 0.000 1.228 92 I HN -0.405 7.909 8.210 0.173 0.000 0.443 93 c N 5.950 124.619 118.600 0.115 0.000 2.251 93 c HA 0.422 5.203 4.570 0.171 -0.108 0.323 93 c C -1.718 172.630 174.090 0.430 0.000 1.241 93 c CA -1.260 55.185 56.329 0.193 0.000 1.601 93 c CB -0.866 41.707 42.510 0.105 0.000 2.251 93 c HN 0.116 8.242 8.230 -0.019 0.093 0.488 94 V N 7.954 128.103 119.914 0.392 0.000 2.966 94 V HA 0.237 4.726 4.120 0.614 0.000 0.317 94 V C -2.674 173.497 176.094 0.129 0.000 1.070 94 V CA -1.887 60.604 62.300 0.318 0.000 1.008 94 V CB 4.050 35.890 31.823 0.028 0.000 1.070 94 V HN 0.250 8.583 8.190 0.238 0.000 0.457 95 K N 3.481 123.927 120.400 0.077 0.000 2.259 95 K HA 0.435 4.743 4.320 -0.019 0.000 0.252 95 K C -1.852 174.763 176.600 0.025 0.000 0.936 95 K CA -2.099 54.202 56.287 0.025 0.000 0.810 95 K CB 3.203 35.663 32.500 -0.066 0.000 1.143 95 K HN 0.089 8.379 8.250 0.066 0.000 0.427 96 c N 3.472 122.048 118.600 -0.040 0.000 2.319 96 c HA 0.566 5.109 4.570 -0.288 -0.145 0.323 96 c C -1.717 172.355 174.090 -0.029 0.000 1.277 96 c CA -1.568 54.687 56.329 -0.122 0.000 1.517 96 c CB 0.754 43.191 42.510 -0.121 0.000 2.206 96 c HN 0.374 8.564 8.230 -0.067 0.000 0.486 97 E N 2.431 122.529 120.200 -0.170 0.000 2.266 97 E HA 0.253 4.724 4.350 -0.048 -0.150 0.268 97 E C -1.018 175.415 176.600 -0.279 0.000 0.879 97 E CA -2.201 54.114 56.400 -0.143 0.000 0.762 97 E CB 3.967 33.603 29.700 -0.106 0.000 1.199 97 E HN -0.080 7.970 8.360 -0.516 0.000 0.422 98 N N 5.488 124.111 118.700 -0.129 0.000 2.713 98 N HA -0.439 4.292 4.740 -0.015 0.000 0.251 98 N C -0.251 175.248 175.510 -0.018 0.000 1.117 98 N CA 1.655 54.674 53.050 -0.052 0.000 0.770 98 N CB -0.276 38.200 38.487 -0.019 0.000 1.137 98 N HN 0.605 8.936 8.380 -0.083 0.000 0.566 99 Q N -10.597 109.162 119.800 -0.068 0.000 2.325 99 Q HA -0.515 3.901 4.340 -0.048 -0.104 0.153 99 Q C -1.422 174.557 176.000 -0.034 0.000 0.593 99 Q CA 1.805 57.591 55.803 -0.028 0.000 1.337 99 Q CB -1.292 27.468 28.738 0.037 0.000 1.265 99 Q HN 0.054 8.198 8.270 -0.102 0.065 0.987 100 Y N -1.312 118.872 120.300 -0.193 0.000 2.352 100 Y HA 0.336 4.748 4.550 -0.230 0.000 0.326 100 Y C -2.701 172.773 175.900 -0.710 0.000 1.166 100 Y CA -3.370 54.488 58.100 -0.403 0.000 1.182 100 Y CB 0.399 38.562 38.460 -0.495 0.000 1.216 100 Y HN -0.667 7.432 8.280 -0.134 0.100 0.474 101 P HA -0.047 4.202 4.420 -0.705 -0.252 0.263 101 P C -1.301 174.809 177.300 -1.983 0.000 1.345 101 P CA -0.163 62.310 63.100 -1.045 0.000 1.119 101 P CB -0.562 30.678 31.700 -0.766 0.000 1.363 102 V N 1.649 120.417 119.914 -1.909 0.000 3.406 102 V HA -0.002 2.759 4.120 -2.266 0.000 0.263 102 V C -0.485 174.903 176.094 -1.177 0.000 1.172 102 V CA 0.355 61.438 62.300 -2.029 0.000 1.140 102 V CB 0.480 31.119 31.823 -1.973 0.000 0.784 102 V HN -0.121 7.226 8.190 -1.406 0.000 0.467 103 H N -4.974 113.860 119.070 -0.393 0.000 3.046 103 H HA 0.234 4.845 4.556 0.092 0.000 0.363 103 H C -2.627 172.766 175.328 0.109 0.000 1.203 103 H CA -2.064 53.963 56.048 -0.035 0.000 1.169 103 H CB 2.527 32.252 29.762 -0.063 0.000 1.851 103 H HN -0.785 7.158 8.280 -0.485 0.046 0.546 104 F N 1.276 121.420 119.950 0.323 0.000 2.405 104 F HA 0.052 4.761 4.527 0.302 0.000 0.355 104 F C -0.726 175.145 175.800 0.120 0.000 1.121 104 F CA -1.675 56.477 58.000 0.253 0.000 1.112 104 F CB 1.394 40.509 39.000 0.192 0.000 1.126 104 F HN 0.215 8.799 8.300 0.473 0.000 0.481 105 A N 5.446 128.552 122.820 0.476 0.000 2.015 105 A HA -0.066 4.328 4.320 0.124 0.000 0.219 105 A C -0.452 177.185 177.584 0.089 0.000 1.163 105 A CA 1.201 53.352 52.037 0.190 0.000 0.646 105 A CB 0.795 19.879 19.000 0.139 0.000 0.806 105 A HN 0.371 8.912 8.150 0.651 0.000 0.448 106 G N -2.657 106.142 108.800 -0.002 0.000 2.255 106 G HA2 -0.134 3.676 3.960 -0.251 0.000 0.216 106 G HA3 -0.134 3.774 3.960 -0.088 0.000 0.216 106 G C -1.885 172.859 174.900 -0.259 0.000 1.307 106 G CA -0.831 44.166 45.100 -0.172 0.000 1.162 106 G HN -0.600 7.706 8.290 0.064 0.023 0.494 107 I N 0.740 121.208 120.570 -0.171 0.000 3.543 107 I HA -0.183 3.859 4.170 -0.212 0.000 0.262 107 I C 0.789 176.880 176.117 -0.042 0.000 1.301 107 I CA 0.717 61.938 61.300 -0.131 0.000 1.242 107 I CB 0.157 38.123 38.000 -0.057 0.000 1.402 107 I HN 0.059 8.192 8.210 -0.127 0.000 0.671 108 G N -0.977 107.851 108.800 0.047 0.000 2.453 108 G HA2 -0.307 3.663 3.960 0.120 0.000 0.215 108 G HA3 -0.307 3.917 3.960 0.286 -0.093 0.215 108 G C -0.446 174.517 174.900 0.105 0.000 1.201 108 G CA 0.933 46.120 45.100 0.145 0.000 0.784 108 G HN 0.161 8.485 8.290 0.056 0.000 0.545 109 R N -0.357 120.199 120.500 0.093 0.000 2.549 109 R HA -0.201 4.168 4.340 0.049 0.000 0.336 109 R C -1.050 175.272 176.300 0.037 0.000 0.891 109 R CA 0.344 56.475 56.100 0.052 0.000 1.102 109 R CB -0.386 29.937 30.300 0.037 0.000 0.899 109 R HN -0.126 8.217 8.270 0.120 0.000 0.407 110 c N 4.860 123.482 118.600 0.036 0.000 2.913 110 c HA 0.523 5.106 4.570 0.022 0.000 0.322 110 c C -1.622 172.479 174.090 0.018 0.000 1.292 110 c CA -2.689 53.656 56.329 0.027 0.000 1.649 110 c CB 1.605 44.137 42.510 0.038 0.000 2.139 110 c HN 0.159 8.412 8.230 0.039 0.000 0.475 111 P HA 0.000 4.423 4.420 0.005 0.000 0.216 111 P CA 0.000 63.103 63.100 0.005 0.000 0.800 111 P CB 0.000 31.699 31.700 -0.001 0.000 0.726